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ID: ALA462376
Max Phase: Preclinical
Molecular Formula: C14H13NO5S
Molecular Weight: 307.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1ccc(S(=O)(=O)c2cc(O)ccc2O)cc1
Standard InChI: InChI=1S/C14H13NO5S/c1-9(16)15-10-2-5-12(6-3-10)21(19,20)14-8-11(17)4-7-13(14)18/h2-8,17-18H,1H3,(H,15,16)
Standard InChI Key: OQXREQZOGOFYJC-UHFFFAOYSA-N
Associated Targets(Human)
Lysosomal alpha-glucosidase 35701 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase kappa 8653 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Associated Targets(non-human)
Beta-ketoacyl-ACP-synthase III 71 Activities
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3-oxoacyl-[acyl-carrier-protein] synthase III 179 Activities
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Escherichia coli 133304 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 307.33 | Molecular Weight (Monoisotopic): 307.0514 | AlogP: 1.89 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.29 | CX Basic pKa: | CX LogP: 2.21 | CX LogD: 1.85 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -0.92 |
References
| 1. Alhamadsheh MM, Waters NC, Sachdeva S, Lee P, Reynolds KA.. (2008) Synthesis and biological evaluation of novel sulfonyl-naphthalene-1,4-diols as FabH inhibitors., 18 (24): [PMID:18996691] [10.1016/j.bmcl.2008.10.097] |
| 2. PubChem BioAssay data set, |
Source
Source(2):